ethane;4-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enyl]benzoic acid

C18H22O3 — CID 143766933

IUPACethane;4-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enyl]benzoic acid
SMILESCC.O=C(O)c1ccc(C/C=C/C2=CC=C(O)CC2)cc1
InChIInChI=1S/C16H16O3.C2H6/c17-15-10-6-13(7-11-15)3-1-2-12-4-8-14(9-5-12)16(18)19;1-2/h1,3-6,8-10,17H,2,7,11H2,(H,18,19);1-2H3/b3-1+;
InChIKeyASEAHXDSVCELBJ-KSMVGCCESA-N
MW286.37 g/mol
LogP4.67
Rot. Bonds4

About ethane;4-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enyl]benzoic acid

ethane;4-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enyl]benzoic acid (PubChem CID 143766933) has the molecular formula C18H22O3 and a molecular weight of 286.37 g/mol. Its IUPAC name is ethane;4-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enyl]benzoic acid.

Molecular Properties

Compound Nameethane;4-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enyl]benzoic acid
PubChem CID143766933
Molecular FormulaC18H22O3
Molecular Weight286.37 g/mol
Exact Mass286.16
IUPAC Nameethane;4-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enyl]benzoic acid
SMILESCC.O=C(O)c1ccc(C/C=C/C2=CC=C(O)CC2)cc1
InChIInChI=1S/C16H16O3.C2H6/c17-15-10-6-13(7-11-15)3-1-2-12-4-8-14(9-5-12)16(18)19;1-2/h1,3-6,8-10,17H,2,7,11H2,(H,18,19);1-2H3/b3-1+;
InChIKeyASEAHXDSVCELBJ-KSMVGCCESA-N
XLogP4.67
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.37
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-[(E)-3-phenylprop-1-enyl]phenyl]ethanone
CID 10633570
4-ethylbenzoic acid;formaldehyde
CID 155718391
ethane;4-propylbenzoic acid
CID 91047964
4-[9-(4-carboxyphenyl)nonyl]benzoic acid
CID 90051531
4-(bromomethyl)benzoic acid;hydrobromide
CID 67089483
4-ethylphenol;4-hydroxybenzoic acid
CID 158740772
4-[3-[3-(ethoxymethyl)-2,4,6-trimethylphenyl]prop-2-enyl]benzoic acid
CID 123689651
terephthalic acid
CID 160582437
4-dec-8-enylbenzoic acid
CID 151842838
ethane;[(E)-3-phenylprop-1-enyl]benzene
CID 143041114
cyclopropane;4-(hydroxymethyl)benzoic acid
CID 67743038
4-[2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715405

Frequently Asked Questions

What is the IUPAC name of ethane;4-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enyl]benzoic acid?
The IUPAC name of ethane;4-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enyl]benzoic acid (CID 143766933) is ethane;4-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enyl]benzoic acid.
What is the SMILES notation for ethane;4-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enyl]benzoic acid?
The canonical SMILES for ethane;4-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enyl]benzoic acid is CC.O=C(O)c1ccc(C/C=C/C2=CC=C(O)CC2)cc1.
What is the InChIKey of ethane;4-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enyl]benzoic acid?
The InChIKey is ASEAHXDSVCELBJ-KSMVGCCESA-N. The full InChI is InChI=1S/C16H16O3.C2H6/c17-15-10-6-13(7-11-15)3-1-2-12-4-8-14(9-5-12)16(18)19;1-2/h1,3-6,8-10,17H,2,7,11H2,(H,18,19);1-2H3/b3-1+;.
What are the key properties of ethane;4-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enyl]benzoic acid?
ethane;4-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enyl]benzoic acid has a molecular weight of 286.37 g/mol, XLogP of 4.67, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[(E)-3-(4-hydroxycyclohexa-1,3-dien-1-yl)prop-2-enyl]benzoic acid is sourced from PubChem (CID 143766933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).